K3SI
Alexandria ALEXAlex-ID: agm005786554 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_590_spg62
K2S KI
2023-07-06 00:27:59.335736
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005786554).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005786554
data_agm005786554
_cell_length_a 4.86318
_cell_length_b 8.48072
_cell_length_c 19.24364
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 793.66984
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.25000 0.37265 0.54198 1.00000
K2 K 0.75000 0.84262 0.19523 1.00000
K3 K 0.75000 0.48283 0.91882 1.00000
K4 K 0.75000 0.98283 0.58118 1.00000
K5 K 0.75000 0.62735 0.45802 1.00000
K6 K 0.25000 0.01717 0.41882 1.00000
K7 K 0.25000 0.87265 0.95802 1.00000
K8 K 0.75000 0.34262 0.30477 1.00000
K9 K 0.25000 0.65738 0.69523 1.00000
K10 K 0.25000 0.15738 0.80477 1.00000
K11 K 0.75000 0.12735 0.04198 1.00000
K12 K 0.25000 0.51717 0.08118 1.00000
S1 S 0.25000 0.26187 0.95618 1.00000
S2 S 0.25000 0.76187 0.54382 1.00000
S3 S 0.75000 0.23813 0.45618 1.00000
S4 S 0.75000 0.73813 0.04382 1.00000
I1 I 0.75000 0.84109 0.80280 1.00000
I2 I 0.25000 0.15891 0.19720 1.00000
I3 I 0.75000 0.34109 0.69720 1.00000
I4 I 0.25000 0.65891 0.30280 1.00000
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